(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione

C15H20O2 — CID 131636964

IUPAC(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
SMILESCC1=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1
InChIKeyRDQAKTSDUZUBQC-MVWJERBFSA-N
MW232.32 g/mol
LogP3.08
Rot. Bonds

About (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione

(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione (PubChem CID 131636964) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
PubChem CID131636964
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
SMILESCC1=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1
InChIKeyRDQAKTSDUZUBQC-MVWJERBFSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The IUPAC name of (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione (CID 131636964) is (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione.
What is the SMILES notation for (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The canonical SMILES for (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione is CC1=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The InChIKey is RDQAKTSDUZUBQC-MVWJERBFSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1.
What are the key properties of (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
(4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione has a molecular weight of 232.32 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione is sourced from PubChem (CID 131636964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).